N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide

C27H23ClN2O6 — CID 19448138

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19448138) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19448138
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
• SMILES: CC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C27H23ClN2O6/c1-17(2)18-3-7-22(8-4-18)34-16-24-11-12-26(36-24)27(31)29-20-13-21(30(32)33)15-25(14-20)35-23-9-5-19(28)6-10-23/h3-15,17H,16H2,1-2H3,(H,29,31)
• InChIKey: HOMJXHKPFSRQEC-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide (CID 19448138) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide is CC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is HOMJXHKPFSRQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-17(2)18-3-7-22(8-4-18)34-16-24-11-12-26(36-24)27(31)29-20-13-21(30(32)33)15-25(14-20)35-23-9-5-19(28)6-10-23/h3-15,17H,16H2,1-2H3,(H,29,31).

What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 506.94 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19448138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).